CID 11710

3-methyl-3-heptanol

Structural Information

Molecular Formula

C₈H₁₈O

SMILES

CCCCC(C)(CC)O

InChI

InChI=1S/C8H18O/c1-4-6-7-8(3,9)5-2/h9H,4-7H2,1-3H3

InChIKey

PQOSNJHBSNZITJ-UHFFFAOYSA-N

Compound name

3-methylheptan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2269
Patents: 130.13577 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	131.143046	131.7
[M+Na]+	153.124988	138.2
[M-H]-	129.128494	130.6
[M+NH4]+	148.169593	153.5
[M+K]+	169.098928	137.4
[M+H-H2O]+	113.133030	127.9
[M+HCOO]-	175.133971	152.0
[M+CH3COO]-	189.149621	172.9
[M+Na-2H]-	151.110436	137.9
[M]+	130.13522142	132.8
[M]-	130.13631858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe